Compound Detail

CHEMBL5594441

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O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCO[C@@H](CO)C3)n2)cc1)Nc1ccc2c(c1)COC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5594441
Phase	Preclinical
Structure Type	MOL
InChI Key	UZFUFXSYUAZZHY-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.6

MW (Da)

1.89

ALogP

HBA

HBD

151.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 8.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.51	8.51	3.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.19	7.19	64.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.8	6.8	157.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.64	6.64	228.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.63	6.63	234.0	1
CNE-2 CHEMBL4296409	IC50	5.7	5.7	2000.0	1
HCT-116 CHEMBL394	IC50	4.76	4.76	17480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	3.1	nM	8.51	Inhibition of mTOR (unknown origin) by Lance ultra assay	38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	64.0	nM	7.19	Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay	38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	157.0	nM	6.8	Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay	38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	228.0	nM	6.64	Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay	38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	234.0	nM	6.63	Inhibition of PI3Kdelta (unknown origin) by ADP-glo plus luminescence assay	38661655
CNE-2	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human CNE-2 cells assessed as inhibition of c...	38661655
HCT-116	IC50	=	17480.0	nM	4.76	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	38661655

PubMed	DOI	Target Context	# Activities
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
38661655	10.1021/acs.jmedchem.4c00173	Serine/threonine-protein kinase mTOR	1
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
38661655	10.1021/acs.jmedchem.4c00173	MCF7	1
38661655	10.1021/acs.jmedchem.4c00173	MDA-MB-231	1
38661655	10.1021/acs.jmedchem.4c00173	HepG2	1
38661655	10.1021/acs.jmedchem.4c00173	HeLa	1
38661655	10.1021/acs.jmedchem.4c00173	HCT-116	1
38661655	10.1021/acs.jmedchem.4c00173	CNE-2	1
38661655	10.1021/acs.jmedchem.4c00173	L02	1

Data from ChEMBL 36 via Core Engine